ID: ALA3335388

Max Phase: Preclinical

Molecular Formula: C112H178N30O28S

Molecular Weight: 2424.91

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C112H178N30O28S/c1-61(2)55-75(130-93(153)71(34-21-48-122-112(119)120)125-95(155)73(44-54-171-9)128-104(164)84-38-25-52-141(84)110(170)89(63(5)6)136-106(166)90(64(7)144)137-96(156)72(40-42-86(115)146)127-102(162)81-35-22-49-138(81)65(8)145)97(157)126-70(33-20-47-121-111(117)118)92(152)124-69(31-16-18-45-113)94(154)134-79(56-62(3)4)108(168)139-50-23-36-82(139)105(165)133-78(59-88(149)150)100(160)135-80(60-143)101(161)132-77(58-67-29-14-11-15-30-67)99(159)131-76(57-66-27-12-10-13-28-66)98(158)129-74(32-17-19-46-114)107(167)142-53-26-39-85(142)109(169)140-51-24-37-83(140)103(163)123-68(91(116)151)41-43-87(147)148/h10-15,27-30,61-64,68-85,89-90,143-144H,16-26,31-60,113-114H2,1-9H3,(H2,115,146)(H2,116,151)(H,123,163)(H,124,152)(H,125,155)(H,126,157)(H,127,162)(H,128,164)(H,129,158)(H,130,153)(H,131,159)(H,132,161)(H,133,165)(H,134,154)(H,135,160)(H,136,166)(H,137,156)(H,147,148)(H,149,150)(H4,117,118,121)(H4,119,120,122)/t64-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,89+,90+/m1/s1

Standard InChI Key:  SOYMXOGQALTSAW-BOCYPALZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2424.91

Molecular Weight (Monoisotopic): 2423.3148

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Zhang Z, Lin Z, Zhou Z, Shen HC, Yan SF, Mayweg AV, Xu Z, Qin N, Wong JC, Zhang Z, Rong Y, Fry DC, Hu T..  (2014)  Structure-Based Design and Synthesis of Potent Cyclic Peptides Inhibiting the YAP-TEAD Protein-Protein Interaction.,  5  (9): [PMID:25221655] [10.1021/ml500160m]

Source

Source(1):

• Scientific Literature